64 lines
2.2 KiB
Python
64 lines
2.2 KiB
Python
# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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from spack.pkg.builtin.boost import Boost
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class Dssp(AutotoolsPackage):
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"""'mkdssp' utility. (dictionary of protein secondary structure)"""
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homepage = "https://github.com/cmbi/dssp"
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url = "https://github.com/cmbi/dssp/archive/3.1.4.tar.gz"
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version("3.1.4", sha256="496282b4b5defc55d111190ab9f1b615a9574a2f090e7cf5444521c747b272d4")
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version("2.3.0", sha256="4c95976d86dc64949cb0807fbd58c7bee5393df0001999405863dc90f05846c6")
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depends_on("autoconf", type="build")
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depends_on("automake", type="build")
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depends_on("libtool", type="build")
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depends_on("m4", type="build")
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depends_on("boost@1.48:")
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# TODO: replace this with an explicit list of components of Boost,
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# for instance depends_on('boost +filesystem')
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# See https://github.com/spack/spack/pull/22303 for reference
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depends_on(Boost.with_default_variants)
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# pdb data download.
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# 1ALK.pdb - PDB (protein data bank) : https://www.rcsb.org/
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resource(
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name="pdb_data",
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url="https://files.rcsb.org/download/1ALK.pdb",
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sha256="99f4cd7ab63b35d64eacc85dc1491af5a03a1a0a89f2c9aadfb705c591b4b6c9",
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expand=False,
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placement="pdb",
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)
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def configure_args(self):
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args = ["--with-boost=%s" % self.spec["boost"].prefix]
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return args
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@run_after("configure")
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def edit(self):
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makefile = FileFilter(join_path(self.stage.source_path, "Makefile"))
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makefile.filter(".*-Werror .*", " -Wno-error \\")
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@run_after("install")
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def cache_test_sources(self):
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"""Save off the pdb sources for stand-alone testing."""
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self.cache_extra_test_sources("pdb")
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def test(self):
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"""Perform stand-alone/smoke test on installed package."""
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pdb_path = join_path(self.test_suite.current_test_cache_dir, "pdb")
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self.run_test(
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"mkdssp",
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options=["1ALK.pdb", "1alk.dssp"],
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purpose="test: calculating structure for example",
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installed=True,
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work_dir=pdb_path,
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)
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